GENERAL INFO

Title: 000085366
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54304
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 6 O 3 S 2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1177.19212067 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2918 -1.3766 -1.4047 2.3531

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.3975 -66.4073 -70.0271 12.0460 10.6526 -1.7449

JOB |

Energies

Energy Value Units
SCF Done: -1177.19213699 Eh
Zero-point correction 0.099549 Eh
Thermal correction to Energy 0.110439 Eh
Thermal correction to Enthalpy 0.111383 Eh
Thermal correction to Gibbs Free Energy 0.060317 Eh
Sum of electronic and zero-point Energies -1177.092588 Eh
Sum of electronic and thermal Energies -1177.081698 Eh
Sum of electronic and thermal Enthalpies -1177.080754 Eh
Sum of electronic and thermal Free Energies -1177.131820 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1342 -2.0613 0.0396 2.3531

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.6451 -72.2105 -66.6359 -14.9945 -0.0161 -0.0807

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